MMsINC Database Search


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MMsINC code: MMs00047248

Type: Neutral
Formula: C₈H₉BrO₃

SMILES:

Brc1cc(cc(OC)c1O)CO

InChI:

InChI=1/C8H9BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,10-11H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3412 kcal/mol

Physical Properties
Molecular Weight: 233.061 g/mol	logS: -1.93472	SlogP: 1.922	Reactive groups: 0

Topological Properties
Globularity: 0.0567906	Sterimol/B1: 1.969	Sterimol/B2: 2.44227	Sterimol/B3: 2.69252
Sterimol/B4: 8.13026	Sterimol/L: 9.99461

Surface and Volume Properties
Accessible surface: 388.048	Positive charged surface: 230.64	Negative charged surface: 157.407	Volume: 176.125
Hydrophobic surface: 274.506	Hydrophilic surface: 113.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.